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Angiotensin 변환 효소 억제제인 Captopril 유도체들의 구조와 활성관계 연구 수용액상의 분자동력학적 연구의 중요성
박종세(Jong Sei Park),지명환(Myung Whan Chi),윤창노(Chang No Yoon),진창배(Chang Bae Jin) 한국응용약물학회 1994 Biomolecules & Therapeutics(구 응용약물학회지) Vol.2 No.1
In order to investigate the structure-activity relationships of the stereoisomers of angiotensin converting enzyme inhibitors, captopril and its derivatives were selected as model compounds. In vitro enzymatic activities of them depend on the symmetry at the asymmetric carbons. Especially, the alanyl carbon should have the S configuration to be biologically active. But the demethylated captopril having the achiral carbon also shows the activity although it is less active than captopril. Seven stereoisomers of captopril and its derivatives were chosen and their acidic and ionic forms were used for molecular dynamics simulations. Four computer simulations were practiced for each model compound in order to obtain the good condition for simulation to explain the experimental structure-activity relationships. From the computer simulation results, relativistic movements of three well-known pharmacophoric sites, carboxylate carbon, carbonyl oxygen, and sulfur atoms, were analyzed. Good results were obtained from the aqueous solution molecular dynamics simulation with ionic forms of model compounds. Active model compounds have the pharmacophoric areas of 6.08 to 6.38 Ų and the similarity in the geometrical data. But inactive ones have the largely deviated values of 4.51 to 4.87Ų from those of active ones.
쥐의 뇨 중에서 Pyrovalerone의 새로운 대사체들의 여러 가지 유도체화를 통한 구조해석
신호상,박종세,Shin, Ho-Sang,Park, Jong-Sei 생화학분자생물학회 1994 한국생화학회지 Vol.27 No.5
Pyrovalerone의 새 대사체 확인연구를 수행하였다. 쥐의 뇨 중에서 pyrovalerone의 3개의 새로운 대사체들을 여러 가지 유도체화를 통해 gas chromatography-mass spectrometry(GC-MS)를 이용하여 해석하였다. 거의 모든 대사체들은 효소로 가수분해 후에 산성상태의 뇨에서 추출이 되었고 이들은 산 기능기를 갖는 것들이었다. 한 대사체는 염기성을 갖고 포합되지 않은 상태로 대사되었다. 이들 대사체들은 기술된 추출법에 의해 약물 검사시 이용될 수 있다. Identification of the new metabolites of pyrovalerone was described. Three new metabolites of pyrovalerone in rat urine were identified by gas chromatography-mass spectrometry (GC-MS). The structural elucidation of the metabalites was carried out by interpretation of the mass spectra of their various derivatives. Almost all of the metabolites were extracted in the acidic urine after enzyme hydrolysis and these metabolites had the carboxyl group. A metabolite was extracted as a unconjugated basic compound in the urine. The metabolites can be screened by the described extraction method.
대사체들의 거울상체비를 이용한 불법 약물남용과 치료용 약 사용의 구별
신호상,박종세 ( Ho Sang Shin,Jong Sei Park ) 생화학분자생물학회 1993 BMB Reports Vol.26 No.8
The enantiomers of amphetamine and methamphetamine were separated through conversion to the N-MTPA derivatives. Also levorphanol and dextrophan were separated by chiral phase column. The enantiomers of amphetamine and methamphetamine after oral administration of famprofazone were excreted at different rates under the influence of enzymes that were chiral three dimensional protein structures. In differentiating the use of medicines from direct use of illicit drugs, the evaluation of the enantiomeric composition of the compound was very valuable. This determination was assisted by determination of a unique metabolic product.
대사체들의 거울상체비를 이용한 불법 약물남용과 치료용 약 사용의 구별
신호상,박종세,Shin, Ho-Sang,Park, Jong-Sei 생화학분자생물학회 1993 한국생화학회지 Vol.26 No.8
Amphetamine과 methamphetamine의 거울상이성질체들을 N-MTPA [${\alpha}$-methoxy-${\alpha}$-(trifluoromethyl)phenylacetyl] 유도체들로 바꾸어 capillary gas-chromatography를 이용하여 분리하였고 levorphanol과 dextrophan은 chiral phase column을 이용하여 분리하였다. 이들 이성질체들은 비대칭 삼차원의 단백질 구조를 가진 효소들의 영향을 받게 되어 서로 다른 대사속도를 갖었다. 이들 대사체들의 거울상체간의 조성비는 대사체가 불법약물의 직접 사용에서 나왔는지 아니면 다른 치료약의 사용에서 나왔는지를 구별할 때 이용되어졌다. 또한 치료약의 독특한 대사체의 검출도 추가적인 증거가 될수 있었다. The enantiomers of amphetamine and methamphetamine were separated through conversion to the N-MTPA derivatives. Also levorphanol and dextrophan were separated by chiral phase column. The enantiomers of amphetamine and methamphetamine after oral administration of famprofazone were excreted at different rates under the influence of enzymes that were chiral three dimensional protein structures. In differentiating the use of medicines from direct use of illicit drugs, the evaluation of the enantiomeric composition of the compound was very valuable. This determination was assisted by determination of a unique metabolic product.
국내 유통중인 어패류 섭취에 따른 유기주석화합물의 인체 위해성 평가
최시내,최혜경,송훈,오창환,박종세,Choi, Shi-Nai,Choi, Hye-Kyung,Song, Hoon,Oh, Chang-Hwan,Park, Jong-Sei 한국식품위생안전성학회 2002 한국식품위생안전성학회지 Vol.17 No.3
국내 6개 주요도시에서 조사된 어패류 오염도 현황을 토대로 우리나라 사람들의 어패류 섭취를 통한 유기주석화합물 인체노출량을 예측하고, 이에 따른 위해도를 추계하였다. 본 연구결과를 살펴보면 갈치의 경우, 성인이 식품수급표에서 제시하는 일일섭취량 3.02g/day를 평생 섭취한다는 노출시나리오하에 평균일일노출량은 확률분포로 나타냈을 때 그 중간값이 6.48$\times$ $10^{-7}$ mg/kg/day, 상한치 95th percentile값이 8.78$\times$$10^{-7}$ mg/kg/day로 나타났음을 알 수 있다. 본 연구에서는 비발암독성영향을 평가하기 위하여 BMD$_{10}$ 을 활용한 참고치(Reference dose)를 예측하였다. 이 때 BMD$_{10}$은 10% 비교변화를 BMR으로 하였을때 해당하는 용량의 95% 하한치이다. 본 연구에서 활용한 BMD는 digestion에 의한 근육내의 IgE titer, T.spiraris larvae와 조직학에 의한 근육내 T.spiraris larvae에 근거하여 예측된 것으로 0.03 mg/kg/day이다. 참고치는 BMD$_{10}$ 0.03 mg/kg/day에 불확실성 계수 100을 고려한 값으로 0.003 mg/kg/day이며, 이 때 활용한 불확실성계수는 실험동물에서 인체로의 외삽과정에서 고려한 계수 10과 인구집단 내 민감그룹 고려를 위한 계수 10을 적용한 것이다. 각 어패류의 위험지수(50th percentile)를 살펴보면 고등어에서 2.04$\times$ $10^{-2}$으로 가장 높게 나타났으며, 소라에서 2.70$\times$ $10^{-5}$으로 가장 낮은 값을 나타냈다. Tributyltin compounds have been increasingly used in the form of plastic stabilizers, catalytic agents, industrial agricultural biocides, antifouling paint, and pesticides. Among these organotin compounds, large amounts of tributyltin(TBT) and triphenyltin(TPT) have been used as antifouling agents because they have a superior ability to prevent marine organism from being encrusted on ship bottoms and in culturing nets. Environmental pollution by these organotin compounds in the aquatic environment were undertaken. The international maritime Organization's established a provisional tolerable daily intake(TDI) of 1.6[micro]g TBTO/kg/ B.W. The Food and Agiculture Organization (of the United Nations)/world Health Organization's (FAO/WHO) proposed a TDI of 0.5ug TPT/kg BW/d. This study is conducted monitoring of TBT on seafoods in Korea and risk assessment for exposure on TBT in seafoods. Total hazard index(using Reference Dose : 0.3 ug TBTO/kg B.W/day) of intake exposure on seafoods is 0.04 as the 50th percentile, 0.08 as the 95th percentile. This value is estimated by Monte-Carlo simulation using Crystal Ball(Decisioneering Co., 2001).
모작업장에서 휘발성 유기오염물질의 분석과 근로자들의 건강위해성 평가
이효민,김명수,최시내,윤은경,박종세,Lee, Hyo-Min,Kim, Myung-Soo,Choi, Shi-Nai,Yoon, Eun-Kyung,Park, Jong-Sei 대한예방의학회 1997 예방의학회지 Vol.30 No.3
This study was conducted to assess the health risk on the volatile organic compounds such as toluene, xylene, and styrene in painting workplace. It was monitored through personal air sampling during working time in selected 5 workplaces and analysed using gas chromatography. For the settlement of exposure situation, there were regarded working conditions such as working hours, yearly working days, and working years. Also, Monte-Carlo simulation was used for the induction of hazard index using toxicity value from IRIS(Integrated risk information system) database. The results of risk assessment were summarized as follows. 1. The air concentration of toluene was $7.096{\pm}15,644ppm,\;2.586{\pm}4.275ppm\;for\;xylene,\;1.914{\pm}5.320ppm$ for styrene in blast painting workplaces. The level of toluene was different significantly compared with the level of xylene and styrene. 2. Computated chronic daily intake values of 95th percentile on toluene, xylene and styrene treated by Monte-Carlo simulation were 9.616, 3.567, 2.782 mg/kg/day, respectively. 3. Computated hazard index values of 75th percentile on toluene, xylene and styrene treated by Monte-Carlo simulation were 3.5, 1.0 and 1.6, respectively. Adverse health effects on the toluene, xylene and styrene would be expected by working exposure in selected 5 workplaces since the hazard indices of three compounds were exceeded 1 in the surroundings of 75th percentile though having the low emerged frequency.